Search found 2 matches
- Sun May 15, 2016 2:23 am
- Forum: VTSTTools
- Topic: CI-NEB problem
- Replies: 3
- Views: 10933
Re: CI-NEB problem
So many thanks for your prompt answer. I used EDIFFG=-0.02 in my calculations. Just one more question: Does CI-NEB work well with PBE-D2 or PBE-D3?
- Sat May 14, 2016 2:36 am
- Forum: VTSTTools
- Topic: CI-NEB problem
- Replies: 3
- Views: 10933
CI-NEB problem
Dear Professor Henkelman, I'm studying the diffusion of a Li atom on the GeP monolayer using CI-NEB method, but I have found a strange problem. I'm using the vtstcode and I can see the related parts in OUTCAR file for that but I can not see any difference between the results obtained from NEB and CI...